XTB6.0的更新与Grimme教授的自动化NMR计算方法

happyknighthawk

刚刚收到了Grimme教授团队发来的最新版XTB软件，邮件里主要提及了软件在构象搜索功能方面的改进，增加了新版的confscript软件，使得之前的-siman功能用处不大了，-siman之前试用过几次，感觉的确不是特别好用，比较慢，而且搜索出来的构象质量不太好，希望confscript能够如邮件中所说，功能越来越强大。
关于构象搜索功能的改进，应该主要是针对Grimme教授去年发表在德国应化的自动化NMR计算方法（Fully Automated Quantum-Chemistry-Based Computation of Spin–Spin-Coupled Nuclear Magnetic Resonance Spectra；DOI: 10.1002/anie.201708266），其实在最近发布的ORCA4.1中，也整合了文章中的NMR计算方法（还没来得及试用）。此外，邮件中提到，Grimme教授的团队会在几周后，发布一个enso.py的脚本，支持调用ORCA/TURBOMOLE软件来进行全自动的NMR计算。因为NMR计算对于结构复杂的天然产物的结构研究比较重要，所以对这一块的进展会持续关注。

邮件全文如下：

Dear xtb users,
an updated version of the completely re-structured xtb code version 6.0 can be downloaded for testing. See the release notes for details.
I also added a new version of the confscript program for automatic conformer searches. This approach is highly recommended and should make the often used -siman option obsolete. Right now we are working on improvements (regarding speed and ensemble completeness) of this already good method and this will again be announced through this list.
For users aiming at NMR spectra calculation: the first step of the procedure must be the generation of the CRE with the command confscript -nmr -g <solvent>. You should check this code (with options shown by confscript -h) first before attempting further steps. In the next weeks (hopefully) I will distribute a script named enso.py (and some additional codes) which enable the fully automatic NMR spectra calculation using ORCA/TURBOMOLE as QC codes.
Best
Stefan Grimme (for the development team)

happyknighthawk

关于NMR计算的自动化脚本，说好的几周，实际上也就过了几天就发过来了
first version of auto NMR package
Stefan Grimme 发送给 xtb-user

Dear Users,
at the location given below please find the first version of the auto NMR
package. The included HOWTO should guide you through the procedure.
Best
Stefan Grimme